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PUBCHEM-ZINC02798387

 MMsINC code: MMs02929665
Type: Neutral
Formula: C21H23ClN4O3
SMILES:   Clc1cccc(C)c1OCc1oc(cc1)\C=N\c1cnn(C)c1C(=O)NCCC
InChI:   InChI=1/C21H23ClN4O3/c1-4-10-23-21(27)19-18(12-25-26(19)3)24-11-15-8-9-16(29-15)13-28-20-14(2)6-5-7-17(20)22/h5-9,11-12H,4,10,13H2,1-3H3,(H,23,27)/b24-11+

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Potential Energy
Epot(MMFF94)=78.1207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.893 g/mol  logS: -5.08523  SlogP: 5.06992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234974  Sterimol/B1: 2.16391  Sterimol/B2: 2.84607  Sterimol/B3: 4.03824
  Sterimol/B4: 11.1728  Sterimol/L: 18.4022 
 
 Surface and Volume Properties
  Accessible surface: 748.903  Positive charged surface: 472.095  Negative charged surface: 276.809  Volume: 391.25
  Hydrophobic surface: 619.129  Hydrophilic surface: 129.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.